CID 6480779

Chembl191131

Structural Information

Molecular Formula
C15H11N3O3
SMILES
C=CCNC(=O)C1=C2C(=NN1)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C15H11N3O3/c1-2-7-16-15(21)12-10-11(17-18-12)14(20)9-6-4-3-5-8(9)13(10)19/h2-6H,1,7H2,(H,16,21)(H,17,18)
InChIKey
XLVGTTYJQRDDKT-UHFFFAOYSA-N
Compound name
4,9-dioxo-N-prop-2-enyl-2H-benzo[f]indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.08005 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08733 162.1
[M+Na]+ 304.06927 171.5
[M-H]- 280.07277 164.0
[M+NH4]+ 299.11387 178.3
[M+K]+ 320.04321 165.7
[M+H-H2O]+ 264.07731 154.8
[M+HCOO]- 326.07825 180.8
[M+CH3COO]- 340.09390 200.8
[M+Na-2H]- 302.05472 166.0
[M]+ 281.07950 161.9
[M]- 281.08060 161.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.